logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC03506396

 MMsINC code: MMs01479969
Type: Neutral
Formula: C19H26N4O2S2
SMILES:   s1cccc1Cc1nnc(SCC(=O)N2CCOCC2)n1C1CCCCC1
InChI:   InChI=1/C19H26N4O2S2/c24-18(22-8-10-25-11-9-22)14-27-19-21-20-17(13-16-7-4-12-26-16)23(19)15-5-2-1-3-6-15/h4,7,12,15H,1-3,5-6,8-11,13-14H2

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=71.9393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.575 g/mol  logS: -4.77115  SlogP: 3.48197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909646  Sterimol/B1: 2.36871  Sterimol/B2: 3.7578  Sterimol/B3: 5.58616
  Sterimol/B4: 8.55501  Sterimol/L: 16.6001 
 
 Surface and Volume Properties
  Accessible surface: 657.459  Positive charged surface: 440.441  Negative charged surface: 217.018  Volume: 378.25
  Hydrophobic surface: 549.412  Hydrophilic surface: 108.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.